734 research outputs found
Collectivity in the optical response of small metal clusters
The question whether the linear absorption spectra of metal clusters can be
interpreted as density oscillations (collective ``plasmons'') or can only be
understood as transitions between distinct molecular states is still a matter
of debate for clusters with only a few electrons. We calculate the
photoabsorption spectra of Na2 and Na5+ comparing two different methods:
quantum fluid-dynamics and time-dependent density functional theory. The
changes in the electronic structure associated with particular excitations are
visualized in ``snapshots'' via transition densities. Our analysis shows that
even for the smallest clusters, the observed excitations can be interpreted as
intuitively understandable density oscillations. For Na5+, the importance of
self-interaction corrections to the adiabatic local density approximation is
demonstrated.Comment: 6 pages, 3 figures. To appear in special issue of Applied Physics B,
"Optical properties of Nanoparticles
Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real-time
We calculate the excitation energies of small neutral sodium clusters in the
framework of time-dependent density-functional theory. In the presented
calculations, we extract these energies from the power spectra of the dipole
and quadrupole signals that result from a real-time and real-space propagation.
For comparison with measured photoelectron spectra, we use the ionic
configurations of the corresponding single-charged anions. Our calculations
clearly improve on earlier results for photoelectron spectra obtained from
static Kohn-Sham eigenvalues
The Hubble Legacy Archive ACS Grism Data
A public release of slitless spectra, obtained with ACS/WFC and the G800L
grism, is presented. Spectra were automatically extracted in a uniform way from
153 archival fields (or "associations") distributed across the two Galactic
caps, covering all observations to 2008. The ACS G800L grism provides a
wavelength range of 0.55-1.00 \mu40 \ \AA / pixel\sim 80\ \AA32,149i_{\rm
AB}0.2-4.6$.Comment: Accepted for publication in Astronomy and Astrophysics; 29 pages, 16
Figures, 4 Tables in text and 3Tables in Appendi
Equilibrium and time-dependent Josephson current in one-dimensional superconducting junctions
We investigate the transport properties of a one-dimensional
superconductor-normal metal-superconductor (S-N-S) system described within the
tight-binding approximation. We compute the equilibrium dc Josephson current
and the time-dependent oscillating current generated after the switch-on of a
constant bias. In the first case an exact embedding procedure to calculate the
Nambu-Gorkov Keldysh Green's function is employed and used to derive the
continuum and bound states contributions to the dc current. A general formalism
to obtain the Andreev bound states (ABS) of a normal chain connected to
superconducting leads is also presented. We identify a regime in which all
Josephson current is carried by the ABS and obtain an analytic formula for the
current-phase relation in the limit of long chains. In the latter case the
condition for perfect Andreev reflections is expressed in terms of the
microscopic parameters of the model, showing a limitation of the so called
wide-band-limit (WBL) approximation. When a finite bias is applied to the S-N-S
junction we compute the exact time-evolution of the system by solving
numerically the time-dependent Bogoliubov-deGennes equations. We provide a
microscopic description of the electron dynamics not only inside the normal
region but also in the superconductors, thus gaining more information with
respect to WBL-based approaches. Our scheme allows us to study the ac regime as
well as the transient dynamics whose characteristic time-scale is dictated by
the velocity of multiple Andreev reflections
Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
The most widely-used density functionals for the exchange-correlation energy
are inexact for one-electron systems. Their self-interaction errors can be
severe in some applications. The problem is not only to correct the
self-interaction error, but to do so in a way that will not violate
size-consistency and will not go outside the standard Kohn-Sham density
functional theory. The solution via the optimized effective potential (OEP)
method will be discussed, first for the Perdew-Zunger self-interaction
correction (whose performance for molecules is briefly summarized) and then for
the more modern self-interaction corrections based upon unitarily-invariant
indicators of iso-orbital regions. For the latter approaches, the OEP
construction is greatly simplified. The kinetic-energy-based iso-orbital
indicator \tau^W_\sigma(\re)/\tau_\sigma(\re) will be discussed and plotted,
along with an alternative exchange-based indicator
Effect of growth conditions on optical properties of CdSe/ZnSe single quantum dots
In this work, we have investigated the optical properties of two samples of
CdSe quantum dots by using submicro-photoluminescence spectroscopy. The effect
of vicinal-surface GaAs substrates on their properties has been also assessed.
The thinner sample, grown on a substrate with vicinal surface, includes only
dots with a diameter of less than 10 nm (type A islands). Islands of an average
diameter of about 16 nm (type B islands) that are related to a phase transition
via a Stranski-Krastanow growth process are also distributed in the thicker
sample grown on an oriented substrate. We have studied the evolution of
lineshapes of PL spectra for these two samples by improving spatial resolution
that was achieved using nanoapertures or mesa structures. It was found that the
use of a substrate with the vicinal surface leads to the suppression of
excitonic PL emitted from a wetting layer.Comment: 2pages, 2 figures, Proceedings of International Conference On
Superlattices Nano-Structures And Nano-Devices, July, Toulouse, France, to
appear in the special issue of Physica
Violation of the `Zero-Force Theorem' in the time-dependent Krieger-Li-Iafrate approximation
We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in
combination with the exchange-only functional violates the `Zero-Force
Theorem'. By analyzing the time-dependent dipole moment of Na5 and Na9+, we
furthermore show that this can lead to an unphysical self-excitation of the
system depending on the system properties and the excitation strength.
Analytical aspects, especially the connection between the `Zero-Force Theorem'
and the `Generalized-Translation Invariance' of the potential, are discussed.Comment: 5 pages, 4 figure
Time-dependent quantum transport with superconducting leads: a discrete basis Kohn-Sham formulation and propagation scheme
In this work we put forward an exact one-particle framework to study
nano-scale Josephson junctions out of equilibrium and propose a propagation
scheme to calculate the time-dependent current in response to an external
applied bias. Using a discrete basis set and Peierls phases for the
electromagnetic field we prove that the current and pairing densities in a
superconducting system of interacting electrons can be reproduced in a
non-interacting Kohn-Sham (KS) system under the influence of different Peierls
phases {\em and} of a pairing field. An extended Keldysh formalism for the
non-equilibrium Nambu-Green's function (NEGF) is then introduced to calculate
the short- and long-time response of the KS system. The equivalence between the
NEGF approach and a combination of the static and time-dependent
Bogoliubov-deGennes (BdG) equations is shown. For systems consisting of a
finite region coupled to superconducting semi-infinite leads we
numerically solve the static BdG equations with a generalized wave-guide
approach and their time-dependent version with an embedded Crank-Nicholson
scheme. To demonstrate the feasibility of the propagation scheme we study two
paradigmatic models, the single-level quantum dot and a tight-binding chain,
under dc, ac and pulse biases. We provide a time-dependent picture of single
and multiple Andreev reflections, show that Andreev bound states can be
exploited to generate a zero-bias ac current of tunable frequency, and find a
long-living resonant effect induced by microwave irradiation of appropriate
frequency.Comment: 20 pages, 9 figures, published versio
Renormalization of Hamiltonian Field Theory; a non-perturbative and non-unitarity approach
Renormalization of Hamiltonian field theory is usually a rather painful
algebraic or numerical exercise. By combining a method based on the coupled
cluster method, analysed in detail by Suzuki and Okamoto, with a Wilsonian
approach to renormalization, we show that a powerful and elegant method exist
to solve such problems. The method is in principle non-perturbative, and is not
necessarily unitary.Comment: 16 pages, version shortened and improved, references added. To appear
in JHE
Coordination-driven magnetic-to-nonmagnetic transition in manganese doped silicon clusters
The interaction of a single manganese impurity with silicon is analyzed in a
combined experimental and theoretical study of the electronic, magnetic, and
structural properties of manganese-doped silicon clusters. The structural
transition from exohedral to endohedral doping coincides with a quenching of
high-spin states. For all geometric structures investigated, we find a similar
dependence of the magnetic moment on the manganese coordination number and
nearest neighbor distance. This observation can be generalized to manganese
point defects in bulk silicon, whose magnetic moments fall within the observed
magnetic-to-nonmagnetic transition, and which therefore react very sensitively
to changes in the local geometry. The results indicate that high spin states in
manganese-doped silicon could be stabilized by an appropriate lattice
expansion
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